diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..e9aa0c1 --- /dev/null +++ b/.gitignore @@ -0,0 +1,6 @@ +*~ +.*.swp +/fe.save +/fe.xml +/wannier +sim_lj.mp4 diff --git a/0-julia-intro.jl b/0-julia-intro.jl new file mode 100644 index 0000000..30bf6b1 --- /dev/null +++ b/0-julia-intro.jl @@ -0,0 +1,2939 @@ +### A Pluto.jl notebook ### +# v0.19.26 + +using Markdown +using InteractiveUtils + +# This Pluto notebook uses @bind for interactivity. When running this notebook outside of Pluto, the following 'mock version' of @bind gives bound variables a default value (instead of an error). +macro bind(def, element) + quote + local iv = try Base.loaded_modules[Base.PkgId(Base.UUID("6e696c72-6542-2067-7265-42206c756150"), "AbstractPlutoDingetjes")].Bonds.initial_value catch; b -> missing; end + local el = $(esc(element)) + global $(esc(def)) = Core.applicable(Base.get, el) ? Base.get(el) : iv(el) + el + end +end + +# ╔═╡ 42b4beca-a43f-41de-8068-40caf8847b73 +begin + using Plots + using PlutoUI + using PlutoTeachingTools + using PlutoTest + using ShortCodes +end + +# ╔═╡ a81c1305-c953-43fd-8057-c7afbb25d6e6 +begin + using BenchmarkTools + using LinearAlgebra +end + +# ╔═╡ cb2c5fb1-4fd0-4a39-9243-646d7d8096d3 +using QuantumEspresso_jll + +# ╔═╡ 6719ddf8-ba5d-4694-9d47-c3106039fdc6 +begin + using Libdl + using Printf + + using CondaPkg + using PythonCall + CondaPkg.add("numpy") + const np = pyimport("numpy") +end; + +# ╔═╡ 6340a213-17dc-4b8e-8848-8bc50aa620fa +begin + using IntervalArithmetic: interval + using Measurements + using DifferentialEquations +end + +# ╔═╡ 01dd3582-349c-4613-9768-869d09168e4f +begin + using GenericLinearAlgebra + using SparseArrays + using CUDA +end + +# ╔═╡ ba51d134-6ee7-4921-afaf-09094a6ac3ba +md""" +# A concise Julia introduction +""" + +# ╔═╡ b3c5bc68-c92e-4e35-a94f-5b18163b2f8f +md""" +!!! danger "Materials" + You will find the materials for this talk on + [github.com/mfherbst/julia-for-materials](https://github.com/mfherbst/julia-for-materials) +""" + +# ╔═╡ 3948dd91-dc26-4531-ba4d-2a8955add0b6 +LocalResource("Logos.png") + +# ╔═╡ de1fdecc-1752-4baa-b353-ae26519c4506 +md"""Pluto notebooks install all packages and run all cells on startup. Since we do some benchmarks in here, this will likely take some time. Best grab a coffee ;).""" + +# ╔═╡ 79995a06-14d4-44a8-89c1-5c66286d0e0a +TableOfContents() + +# ╔═╡ c6271577-8ea0-487a-9cf4-116dc3c6d962 +md""" +## About Julia + +- In February 2022 Julia has [turned 10 years](https://julialang.org/blog/2022/02/10years/). +- Project started by Jeff Bezanson, Stefan Karpinski, Viral B. Shah, and Alan Edelman over the **frustration of the state of scientific software**: + + +> We are power Matlab users. Some of us are Lisp hackers. Some are Pythonistas, others Rubyists, still others Perl hackers. There are those of us who used Mathematica before we could grow facial hair. There are those who still can't grow facial hair. We've generated more R plots than any sane person should. C is our desert island programming language. +> +> We love all of these languages; they are wonderful and powerful. For the work we do — scientific computing, machine learning, data mining, large-scale linear algebra, distributed and parallel computing — each one is perfect for some aspects of the work and terrible for others. Each one is a trade-off. +> +> **We are greedy: we want more.** + +[Why we created Julia](https://julialang.org/blog/2012/02/why-we-created-julia/) -- Jeff Bezanson, Stefan Karpinski, Viral B. Shah, and Alan Edelman +""" + +# ╔═╡ 8b838733-2ec0-42f0-9dab-48bb24514173 +md""" +- What is a **good scientific programming** language: + - Fast and scalable + - Interactive + - Easy to write and read + - Vanishing division between users and developers + + + +- All existing languages feature various tradeoffs along these points: + - State of the art: Mix of programming languages (e.g. FORTRAN & Python) + + + +- **Two language problem:** + - Where do you cut? + - When do you go from the prototyping language to the production language? + - Dealbreaker for iterative performance improvements + - Extra barrier for newcomers (learning one language is hard, now try two or more) + + +- **People compose if software composes** +""" + +# ╔═╡ 6731e40b-4e51-46de-ae45-c9929b476059 +md"""## Arrays and linear algebra + +One of the striking features about Julia is the built-in support for arbitrary-dimensional arrays, linear algebra and the seamless and efficient integration with user code. +""" + +# ╔═╡ 1501bc67-642a-48bc-b355-e6513d379682 +α = [1, 2, 3] + +# ╔═╡ 049f14d5-18e3-4493-b618-03a42fffe35d +β = randn(3) + +# ╔═╡ dd7d5b1c-1658-4fd7-aa83-2723c7043862 +α + 2β # Just add + +# ╔═╡ 6866b606-76ed-44e3-87d8-62e4c3bc9a01 +α .* β # vectorised operations + +# ╔═╡ dfc8d867-ce37-41a0-b5c2-2bc44adac8e9 +md"So far so obvious, but we can also apply custom functions in a vectorised way:" + +# ╔═╡ 724e0d7b-1445-4772-ae3e-673f4122f740 +myfun(x) = x^2 + 2 + +# ╔═╡ 9e83f0e2-322d-4500-bf74-88603ef00b33 +myfun.(cos.(α)) + +# ╔═╡ d647f360-c00c-4970-b735-954b76d7f584 +md"**Loops are actually fast:**" + +# ╔═╡ bdd7caff-3b42-4487-a89f-33638ff4059f +function myadd!(C, A, B) + for i in eachindex(A, B) + C[i] = A[i] + B[i] + end +end + +# ╔═╡ 734c3156-a510-4116-b129-67532dfb70c1 +let + n = 100 + A = rand(n, n) + B = rand(n, n) + C = zeros(n, n) + @btime $C .= $A .+ $B + @btime myadd!($C, $A, $B) +end; + +# ╔═╡ 995e081d-d74c-44db-8d02-e55bb69b44cc +md"**Standard linear algebra** is just available, e.g. transposition, diagonalisation:" + +# ╔═╡ d9e3a5bc-6665-4b37-99f9-a1c4e5607a9b +begin + C = randn(3, 3) + C = C + C' +end + +# ╔═╡ 6972cc50-ab7a-4d2a-84b7-aa5231762061 +eigen(C) + +# ╔═╡ 1d2eae8d-2bb9-4756-894a-5511ed67049d +md"But crucially we have many variants, that (depending on the type) automatically do the right thing:" + +# ╔═╡ 5e24f293-b814-40f9-afcd-597230909e28 +eigen(Symmetric(C)) + +# ╔═╡ 9c72c38a-37d7-42a8-8b8a-8d1488c7f332 +eigen(Diagonal([1., 2., 3.])) + +# ╔═╡ 03b972e2-bf97-49d8-8839-389e335097f6 +@which eigen(C) + +# ╔═╡ 513beaeb-af44-42a8-827f-a8dafa486b03 +@which eigen(Symmetric(C)) + +# ╔═╡ 88bb95eb-1112-4455-8483-094ba7f1d5be +length(methods(eigen)) + +# ╔═╡ 23b99435-30df-4c1d-8375-00377f694810 +md"""## Reactive notebooks""" + +# ╔═╡ c54bb3ca-1ce9-44a2-9fe4-42dac9ad2a01 +md"Interactivity is easy ..." + +# ╔═╡ 29fa6317-a637-47c4-97cd-b1494ba21517 +@bind ω PlutoUI.Slider(1:0.1:10; show_value=true, default=2.3) + +# ╔═╡ 12ade949-c5a5-4bff-a1e7-b7a7e191c52a +let + t = collect(0:0.01:2π) + Plots.plot(sin.(ω .* t); label=nothing) +end + +# ╔═╡ edc6bc46-4bfa-4052-83b8-57e8682c10ae +md"Debug step by step ..." + +# ╔═╡ 1d113418-bc56-4bc0-bd28-30b888462cf6 +@test 2 + (2^2) in [i ÷ 2 for i in 10:20] + +# ╔═╡ f2f2196b-28d1-4f5f-92f1-7e082a2acd72 +md"""## Excellent package management""" + +# ╔═╡ c4781847-cb21-4ce4-b4fc-305492fd9143 +Resource("https://imgs.xkcd.com/comics/python_environment.png") + +# ╔═╡ 602b0f1c-bc9a-40c7-88f7-f443af42913a +md""" +- The package manager comes with the language +- Creates reproducible environments +- Handles dependencies and versions properly +- Unit testing and documentation easy to set up +- Includes management of **3rd party binary dependencies** +- E.g. we can just +""" + +# ╔═╡ 0e53bfaa-e7d1-4452-8d47-896224eecccf +QuantumEspresso_jll.pwscf() do pwscf + withenv("ESPRESSO_PSEUDO" => joinpath(@__DIR__, "pseudos")) do + @time run(`$pwscf -in Fe_afm.pwi`) + end +end + +# ╔═╡ 1b9e45b3-e2b3-43c2-9795-839c6156d975 +md""" +## Seamless combination with existing codes + +- Combining **C and Julia** works both ways (see examples above & below) + * Note: This includes package management +- Same is true for **Python and Julia** + * Again includes package management, see [**PythonCall**](https://cjdoris.github.io/PythonCall.jl/stable/), [**CondaPkg**](https://github.com/cjdoris/CondaPkg.jl) and [**JuliaCall**](https://cjdoris.github.io/PythonCall.jl/stable/) for details. +- Other supported languages include R and Java. +""" + +# ╔═╡ 676aa47c-c36d-46f5-bc44-50a34303b3e7 +md""" +## Julia's speed: Sums +""" + +# ╔═╡ 3ecca9bd-bc70-460a-a795-28c4a6275ab9 +md""" +Now, we would like to answer the question: *is Julia fast?* + +But to some extent this is a misleading question, since one can write slow code in any language... so let's try to answer something else instead: *can Julia be fast?* + +Our example will be to sum up the entries in a vector. Written in plain Julia just like: +""" + +# ╔═╡ 5753e3a3-2499-4b9c-9c69-a6d400ea64db +function mysum(v) + result = zero(eltype(v)) + for i in 1:length(v) + result += v[i] + end + result +end + +# ╔═╡ cba77bab-1d67-4557-8b95-9466f0be59ba +begin + vlarge = randn(10^7) # Large vector of numbers + times = Dict() # Collection for timings +end; + +# ╔═╡ 2d1e09dd-0348-4ac8-a663-0b799ec38162 +md""" +First we do it in **plain C**. +""" + +# ╔═╡ b0813754-1a15-4c46-993e-8882b9814a7d +begin + # Compile some C code and call it from julia ... + code = """ + #include + double c_sum(size_t n, double *v) { + double accu = 0.0; + for (size_t i = 0; i < n; ++i) { + accu += v[i]; + } + return accu; + } + """ + + # Compile to a shared library (with fast maths and machine-specific) + const Clib = tempname() + open(`gcc -fPIC -O3 -march=native -xc -shared -ffast-math -o $(Clib * "." * Libdl.dlext) -`, "w") do f + print(f, code) + end + + # define a Julia function that calls the C function: + c_sum(v::Array{Float64}) = ccall(("c_sum", Clib), Float64, (Csize_t, Ptr{Float64}), length(v), v) +end + +# ╔═╡ 0d935958-7f45-49ba-b630-0334b027a0c1 +let + bench = @benchmark c_sum($vlarge) + times["C (naive)"] = minimum(bench.times) / 1e6 + bench +end + +# ╔═╡ 8c6804cf-5b9a-4793-8f2d-fdf35ad720ee +md""" +Now we try an explicitly and **fully vectorised C code**: +""" + +# ╔═╡ 86c21556-ff39-4a2d-a5c6-251d74e60c5d +begin + code_vectorised = """ + #include + #include + + double c_sum_vector(size_t n, double *v) + { + size_t i; + double result; + double tmp[4] __attribute__ ((aligned(64))); + + __m256d sums1 = _mm256_setzero_pd(); + __m256d sums2 = _mm256_setzero_pd(); + for ( i = 0; i + 7 < n; i += 8 ) + { + sums1 = _mm256_add_pd( sums1, _mm256_loadu_pd(v+i ) ); + sums2 = _mm256_add_pd( sums2, _mm256_loadu_pd(v+i+4) ); + } + _mm256_store_pd( tmp, _mm256_add_pd(sums1, sums2) ); + + return tmp[0] + tmp[1] + tmp[2] + tmp[3]; + } + """ + + # Compile to a shared library (with fast maths and machine-specific) + const Clib_vectorised = tempname() + open(`gcc -fPIC -O2 -march=native -xc -shared -ffast-math -o $(Clib_vectorised * "." * Libdl.dlext) -`, "w") do f + print(f, code_vectorised) + end + + # define a Julia function that calls the C function: + c_sum_vectorised(v::Array{Float64}) = ccall(("c_sum_vector", Clib_vectorised), Float64, (Csize_t, Ptr{Float64}), length(v), v) +end + +# ╔═╡ acff670e-5011-4212-8f52-95c1b5477d5d +let + bench = @benchmark c_sum_vectorised($vlarge) + times["C (vectorised)"] = minimum(bench.times) / 1e6 + bench +end + +# ╔═╡ 9b1329aa-4197-4949-bbb9-42a2275c7c2b +md""" +So how does the **Julia version** do? +""" + +# ╔═╡ a86eb565-ff94-440f-8ef7-632a9dcd6c82 +let + bench = @benchmark mysum($vlarge) + times["Julia (naive)"] = minimum(bench.times) / 1e6 + bench +end + +# ╔═╡ 51e1c815-bc3b-4373-a236-c3e7df5d46de +md""" +A bit disappointing... but unlike vectorised C we have not yet tried all tricks! Let's try an **optimised Julia version**. +""" + +# ╔═╡ 36d82a73-b463-421f-aac3-7e2ce6905563 +function fastsum(v) + result = zero(eltype(v)) + @simd for i in 1:length(v) # @simd => instruction vectorisation in the loop + @inbounds result += v[i] # @inbounds => suppresses bound checks + end + result +end; + +# ╔═╡ eef56f3f-4a45-4e03-a173-9dcaa605ab75 +let + bench = @benchmark fastsum($vlarge) + times["Julia (simd)"] = minimum(bench.times) / 1e6 + bench +end + +# ╔═╡ 8c347867-f139-4c3a-b454-29d34f0a1be2 +md""" +Notice, how this is still nicely readable code! +""" + +# ╔═╡ b4245307-e080-4923-b540-b9b3288cfae4 +md""" +So ... how does **python** perform in this comparison ? +""" + +# ╔═╡ 449130fa-6a73-42a7-93b9-9adbca17e37e +let + bench = @benchmark ($(np.sum))($vlarge) + times["Python (numpy)"] = minimum(bench.times) / 1e6 + bench +end + +# ╔═╡ f0fdd605-6f29-4f5b-b9bd-d03554273854 +md""" +But that's not real Python, that's C in disguise. +The naive version (like the one we wrote in Julia) would look something like this: +""" + +# ╔═╡ 69806ad3-ce38-4d4f-984d-5985cfbb408e +begin + pycode = """def pysum(A): + s = 0.0 + for a in A: + s += a + return s + """ + pyexec(strip(pycode), Main) + pysum(v) = pyeval("pysum(v)", Main, (; v)) +end + +# ╔═╡ 2f095034-9e3d-4f27-97f4-96cbeadbe681 +let + bench = @benchmark ($pysum)($vlarge) + times["Python (naive)"] = minimum(bench.times) / 1e6 + bench +end + +# ╔═╡ 0f6c85be-7d32-4e0c-b085-a04227570a46 +md""" +In summary: +""" + +# ╔═╡ b6a35fc7-c2f9-4d39-baf8-10d8a94996d6 +let + for k in sort(collect(keys(times))) + @printf "% 15s => %9.2f ms\n" k times[k] + end +end + +# ╔═╡ 8c4d9da1-62ca-4d57-9583-59341ab06d52 +md""" +## Composable software from generic code + +We just produced the following sum function, which was basically en par in speed with C or numpy: + +```julia +function fastsum(v) + result = zero(eltype(v)) + @simd for i in 1:length(v) # @simd => instruction vectorisation in the loop + @inbounds result += v[i] # @inbounds => suppresses bound checks + end + result +end +``` +But unlike a C implementation, we are not at all restricted to using a particular data type ... and this let's us do crazy things **even though the code is equally fast**: +""" + +# ╔═╡ e2d26a9d-be50-49d9-870f-d709cccadcbb +md""" +(a) **Elevated precision** ... let's consider a nasty case: +""" + +# ╔═╡ af10e42c-bd61-4acd-ba80-0798c3fbbd3b +# A vector that sums to one by construction +function generate(N) + x = randn(N) .* exp.(10 .* randn(N)) + x = [x; -x; 1.0] + x[sortperm(rand(length(x)))] +end + +# ╔═╡ 72ec7c6a-5189-446f-b00e-b15761a205db +numbers = generate(10000); + +# ╔═╡ 31a31c46-56a8-4f94-b19e-54d3ba9a319e +fastsum(numbers) + +# ╔═╡ e6b5f14c-d254-4515-aed2-5a37e391e4bc +md"""... looks wrong, let's try elevated precision:""" + +# ╔═╡ 8db81000-c957-4765-b3af-fa7408964b88 +fastsum(big.(numbers)) + +# ╔═╡ 43ad5619-9b7a-4b61-bb46-b2d484c58ddd +md"""(b) **Tracking numerical error**""" + +# ╔═╡ f126ecce-d639-4971-873b-aa0f99fd71c8 +begin + fastsum(interval.(numbers)) +end + +# ╔═╡ b972089c-0990-4917-89b9-5ad790bcdbb9 +md"""... ups clearly something wrong here! But now we know.""" + +# ╔═╡ 2a3dfa03-f4bd-47bf-b70e-5cd00e8402a5 +md"""(c) **Error propagation**""" + +# ╔═╡ 41b6c787-32f1-42a6-9dab-58fd23a5df7e +begin + vmeas = [1 ± 1e-10, 1.1 ± 1e-12, 1.2 ± 1e-10] + fastsum(vmeas) +end + +# ╔═╡ 96e78c8e-7f85-4e16-9865-70fea98cfe6c +md""" +(d) **Unlocking new features** + +Let us solve: + +$$\frac{du(t)}{dt} = -cu(t)$$ +""" + +# ╔═╡ 0443c94a-0822-4b5d-9bc3-42371d2c6454 +md"Use measurement error: $(@bind use_measurement_error CheckBox())" + +# ╔═╡ ccd03c3a-82b9-430b-b818-58794efb4710 +if use_measurement_error + c = 5.730 ± 2 # Half-life of Carbon-14 is 5730 years. + u0 = 1.0 ± 0.1 +else + c = 5.730 + u0 = 1.0 +end; + +# ╔═╡ 30cbc826-cece-4fcf-871b-eae7bbe8838f +md"""Selected: + - **`use_measurement_error` = $use_measurement_error** + - half-life is **c = $c** + - initial population is **u0 = $u0**. +""" + +# ╔═╡ a99231cd-0e8b-48ee-be0e-0613933afe7f +begin + # Define the problem + radioactivedecay(u, p, t) = -c*u + + # Pass to solver + tspan = (0.0, 1.0) + prob = ODEProblem(radioactivedecay, u0, tspan) + sol = solve(prob, Tsit5(), reltol=1e-8, abstol=1e-8); + + plot(sol.t, sol.u, ylabel="u(t)", xlabel="t", lw=2, legend=false) +end + +# ╔═╡ 9d639f9d-9396-4db3-9c14-45ace90883aa +md"""Now what if we have **measurement errors?** Just tick the box above and see ...""" + +# ╔═╡ 3f3566f9-ec2b-4aa2-9e7e-3f61e37af8d6 +md""" +Note that, in some sense, **Julia implemented that feature by itself**. + +The authors of Measurements.jl and DifferentialEquations.jl never had any collaboration on this. + +It **just works**. +""" + +# ╔═╡ 5665c6e6-68de-4811-bcf2-695710362421 +md"""## Powerful HPC abstractions""" + +# ╔═╡ 896e240a-ad02-42f3-a76e-a9615df1f2e4 +LocalResource("julia_hpc.png") + +# ╔═╡ 2b4baa3b-403b-4430-91fc-8abc4ece1693 +md"""We consider the simple Davidson algorithm (iterative eigensolver), which can be implemented quite concisely:""" + +# ╔═╡ 30f46bb0-e248-471d-b413-578d2b3c62d2 +qrortho(X::AT) where {AT <: AbstractArray} = AT(qr(X).Q) + +# ╔═╡ b849f68d-1d2d-4ddf-bf4a-d5c62697e37b +function rayleigh_ritz(X, AX, N) + F = eigen(Hermitian(X' * AX)) + F.values[1:N], F.vectors[:, 1:N] +end + +# ╔═╡ fabc2507-2ef2-4bc5-974f-fa542cbdac03 +function davidson(A, SS::AbstractArray; tol=1e-5, maxsubspace=8size(SS, 2), verbose=true) + m = size(SS, 2) + for i in 1:100 + Ass = A * SS + rvals, rvecs = rayleigh_ritz(SS, Ass, m) + Ax = Ass * rvecs + + R = Ax - SS * rvecs * Diagonal(rvals) + if norm(R) < tol + return rvals, SS * rvecs + end + + verbose && println(i, " ", size(SS, 2), " ", norm(R)) + + # Use QR to orthogonalise the subspace. + if size(SS, 2) + m > maxsubspace + SS = qrortho([SS*rvecs R]) + else + SS = qrortho([SS R]) + end + end + error("not converged.") +end + +# ╔═╡ 2be08ff3-d1ef-4acd-a6b0-849f83d06c28 +begin + nev = 2 + A = randn(50, 50) + A = A + A' + 5I +end; + +# ╔═╡ fc5adbc2-95bb-4fee-be6b-5e6f94b7a411 +begin + # Generate two random orthogonal guess vectors + x0 = qrortho(randn(size(A, 2), nev)) + + # Run the problem + davidson(A, x0) +end + +# ╔═╡ e39eb6f7-87dc-4aad-8d61-48ec57be76cb +begin + # Mixed precision! + λ, v = davidson(Matrix{Float32}(A), Float32.(x0), tol=1e-3) + println() + λ, v = davidson(Matrix{Float64}(A), v, tol=1e-13) + println() + λ, v = davidson(Matrix{BigFloat}(A), v, tol=1e-20) + λ +end + +# ╔═╡ bf9071d7-5e02-4b6d-8a4c-832186a27d4d +begin + spA = sprandn(100, 100, 0.2) + spA = spA + spA' + 10I + + spA +end + +# ╔═╡ 84ee7a04-16fc-420f-b64d-4598254a0dd3 +begin + spx0 = randn(size(spA, 2), nev) + spx0 = Array(qr(spx0).Q) + + davidson(spA, spx0, tol=1e-4) +end + +# ╔═╡ 5d167ac0-0387-4189-828d-5a01b7bf11c9 +md"""Let's run with GPUs:""" + +# ╔═╡ da419772-c2d1-483f-b31a-a9839f607570 +if CUDA.has_cuda_gpu() + davidson(CuArray(A), CuArray(x0)) +end + +# ╔═╡ 00000000-0000-0000-0000-000000000001 +PLUTO_PROJECT_TOML_CONTENTS = """ +[deps] +BenchmarkTools = "6e4b80f9-dd63-53aa-95a3-0cdb28fa8baf" +CUDA = "052768ef-5323-5732-b1bb-66c8b64840ba" +CondaPkg = 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When running this notebook outside of Pluto, the following 'mock version' of @bind gives bound variables a default value (instead of an error). +macro bind(def, element) + quote + local iv = try Base.loaded_modules[Base.PkgId(Base.UUID("6e696c72-6542-2067-7265-42206c756150"), "AbstractPlutoDingetjes")].Bonds.initial_value catch; b -> missing; end + local el = $(esc(element)) + global $(esc(def)) = Core.applicable(Base.get, el) ? Base.get(el) : iv(el) + el + end +end + +# ╔═╡ 0ea37f8e-8b13-41d3-8056-25a47d763bf1 +begin + using ASEconvert + using AtomsIO + using AtomsIOPython + using CUDA + using CUDA_Runtime_jll + using DFTK + using PlutoUI + using Preferences + using ForwardDiff + using Unitful + using UnitfulAtomic + using LinearAlgebra + using LazyArtifacts + + Preferences.set_preferences!(CUDA_Runtime_jll, "version" => "11.8"; export_prefs=true) +end + +# ╔═╡ cf8980fe-f641-11ed-099f-1534e7969056 +LocalResource("Logos.png") + +# ╔═╡ 4a0870f4-e653-4fc4-b91f-0144a9b1ebdd +TableOfContents() + +# ╔═╡ 0c32d8e1-a4f2-4d00-aec8-d16eec012235 +md"# DFTK: 4 years into a new DFT code" + +# ╔═╡ 43c6a5ab-261b-4d5f-8ad0-e6f45d2b786e +md""" +As show case how Julia can be used for developing atomistic materials modelling approaches in practice, we consider in detail the density-functional toolkit (DFTK). +""" + +# ╔═╡ 8acfe478-4a75-4a22-9b45-4a525b55cfba +LocalResource("dftk_overview.png") + +# ╔═╡ 407a35c6-7d2e-4cc8-8aed-fe1417b61d76 +md""" +More **information**: +- [dftk.org](https://dftk.org) +- [Documentation](https://docs.dftk.org) +- [Basic feature overview](https://docs.dftk.org/stable/features/) +- [Material from our 2022 summer school](https://school2022.dftk.org/) +""" + +# ╔═╡ bbd486f3-bc32-4719-a9d2-e30227731307 +md"## Standard calculations" + +# ╔═╡ af098251-6c33-413f-9a83-e925886bead7 +md"Let's revisit our iron system from before. To run in in Quantum Espresso, this was the file:" + +# ╔═╡ 02b648e4-6dd2-4322-a8e8-ff18b8a5fd7d +print(read("Fe_afm.pwi", String)) + +# ╔═╡ 17fb9282-b52e-4523-bd4e-2e42f2ceaa4b +md""" +It works, but many will agree this is not the most intuitive way of setting up a calculation. It is almost like learning yet another programming language ;). For comparison we do the same thing using DFTK. + +**1.** Via **AtomsBase** (see also next notebook) DFTK is well-integrated with **ASE** (Atomistic simulation environment), so we can just use that to build the system: +""" + +# ╔═╡ 0f870a08-a05c-4a6f-b277-f7f63a4aed1d +begin + ase_system = ase.build.bulk("Fe", cubic=true) # Use ASE to build system + system = pyconvert(AbstractSystem, ase_system) # Convert it to AtomsBase +end + +# ╔═╡ e635a265-034f-44b9-b254-64804d985d8d +md"""Note that we could have also just used the QE input using a +```julia +system = load_system("Fe_afm.pwi") +``` +again building on a package called `AtomsIO` (next notebook) to do the parsing. + +**2.** Next we select the pseudopotentials. Many standard pseudos are already available in the [PseudoLibrary](https://github.com/JuliaMolSim/PseudoLibrary), from which they can just be downloaded *on the fly*. For example: +""" + +# ╔═╡ 8d126f93-58f5-4a3b-968f-738a770c2012 +pseudo_sys = attach_psp(system; Fe=artifact"sg15_2022.02.06_upf/Fe_ONCV_PBE-1.2.upf"); + +# ╔═╡ 075c3cb8-34ef-4741-88d9-3b3702bf3131 +md"Next we setup the DFT model and discretise:" + +# ╔═╡ 014af448-1bc7-42aa-a7c8-a0cb7337e55a +begin + magnetic_moments = [-9.6, 9.6] + model = model_PBE(pseudo_sys; magnetic_moments, + smearing=Smearing.MarzariVanderbilt(), temperature=0.01) + basis = PlaneWaveBasis(model; Ecut=25u"Ry", kgrid=(8, 8, 8)) +end + +# ╔═╡ 0a3e1ce8-fb4b-4210-9b60-a3893608a8df +md"Finally we run the SCF:" + +# ╔═╡ 4d11cc62-eefe-4b6f-a414-17216d4c564a +let + ρ = guess_density(basis, magnetic_moments) + scfres = @time self_consistent_field(basis; tol=1e-4, ρ); + etot_Ry = auconvert(u"Ry", scfres.energies.total) + "Total energy in Rh: $etot_Ry" +end + +# ╔═╡ 85414116-6684-4243-953d-445b27caeb69 +md"## Advanced features" + +# ╔═╡ 266f1e46-ff20-4528-a4cf-819887313ca7 +md""" +### GPU support in 500 lines of code + +Using Julia's HPC abstractions, it took us 500 lines of code changes to provide initial support for GPU calculations: + +""" + +# ╔═╡ ad953835-a507-4bd4-9de9-824914c3aeff +let + silicon = pyconvert(AbstractSystem, ase.build.bulk("Si")) + silicon = attach_psp(silicon, Si="hgh/lda/Si-q4") + model = model_PBE(silicon) + + if has_cuda() + basis = PlaneWaveBasis(model; Ecut=30, kgrid=(5, 5, 5), architecture=DFTK.GPU(CuArray)) + + self_consistent_field(basis; tol=1e-2, solver=scf_damping_solver()) + end +end; + +# ╔═╡ 53897e23-426f-4dc3-8fb5-bef6570969c3 +md"This was done by a Physics Bachelor student in **10 weeks**. Performance optimisation is still to be done." + +# ╔═╡ be373376-7ad5-42d2-8510-854216f22b07 +md""" +### Algorthmic differentiation + +Consider elastic strain engineering. We are (roughly) interested in the question: + +> How does the band gap ``E_g`` change as we change the lattice parameter ``a``? + +Or in other words we want the derivative ``\frac{dE_g}{da}``, so let's compute it: +""" + +# ╔═╡ be57402a-6379-4688-9f58-a615fa6bdba2 +function silicon_band_gap(a=10.26) + lattice = a /2 * [[0 1 1.]; + [1 0 1.]; + [1 1 0.]] + Si = ElementPsp(:Si, psp=load_psp("hgh/lda/Si-q4")) + atoms = [Si, Si] + positions = [ones(3)/8, -ones(3)/8] + + model = model_LDA(lattice, atoms, positions) + basis = PlaneWaveBasis(model; Ecut=15, kgrid=(4, 4, 4)) + scfres = self_consistent_field(basis; tol=1e-4) + + # Find direct band gap + gaps = map(scfres.eigenvalues) do εk + εk_rel = εk .- scfres.εF + ε_cbm = minimum(εk_rel[εk_rel .≥ 0]) + ε_vbm = maximum(εk_rel[εk_rel .< 0]) + ε_cbm - ε_vbm + end + + minimum(gaps) +end + +# ╔═╡ 384185ac-24e3-4d55-86be-9b273186a0f5 +ForwardDiff.derivative(silicon_band_gap, 10.26) + +# ╔═╡ 035bd17e-fb4f-429b-872e-b56ac0fb2966 +md""" +Arbitrary **user-desired derivatives** in one line of code: + * New properties / derivatives by **non-DFT experts**! + * Breaks **one PhD student per derivative** paradigm +""" + +# ╔═╡ 2df9877a-6eb0-4ba6-bf63-f29043ab25ef +let + data = """ +file | lines +-------------------- | ------- +stres_mgga.f90 | 274 +stres_loc.f90 | 148 +stres_knl.f90 | 175 +stres_har.f90 | 116 +stres_cc.f90 | 160 +stres_gradcorr.f90 | 287 +stres_ewa.f90 | 243 +stress.f90 | 285 +""" + + +md""" +### Stress implementation in 20 lines + +- Stress is just a post-processing step $\Rightarrow$ not performance critical +- We can **use AD** to implement it +- Comparison of implementation complexity: + - DFTK: **20 lines** [here](https://github.com/JuliaMolSim/DFTK.jl/blob/master/src/postprocess/stresses.jl) + - Quantum Espresso: **1700 lines** [here](https://github.com/QEF/q-e/tree/develop/PW/src). +- Opportunity to **keep code short** without compromising performance. + +- Initial support again done by **CS Bachelor student in 10 weeks**. +""" +end + +# ╔═╡ b6763a66-c0c1-4897-8e5e-57c5cf20563e +md""" +### Customising algorithms: Supplying a custom SCF solver +""" + +# ╔═╡ e6cfa9d4-4c37-44a7-bf05-5765f6b30055 +md"Mixing factor: $(@bind mixing_factor Slider(0.0:0.05:1.5; default=1.0, show_value=true))" + +# ╔═╡ 01db705b-056b-4afe-9bb7-4e841f6e15da +function my_damped_mixing(SCF_step, ρ0, maxiter; tol) + ρin = ρ0 + ρout = SCF_step(ρin) + for n = 1:maxiter + Δρ = ρout - ρin + if norm(Δρ) < tol + break + end + ρnext = ρin + mixing_factor * Δρ + + ρin = ρnext + ρout = SCF_step(ρin) + end + (fixpoint=ρin, converged=norm(ρout-ρin) < tol) +end; + +# ╔═╡ 08314d83-397a-476d-843a-c64071397765 +md"Computational architecture: $(@bind architecture Select([DFTK.CPU(), DFTK.GPU(CuArray)]; default=DFTK.CPU()))" + +# ╔═╡ abe2933c-a3e7-42e1-8f28-4476a7cf6e74 +let + silicon = pyconvert(AbstractSystem, ase.build.bulk("Si")) + silicon = attach_psp(silicon; Si="hgh/lda/Si-q4") + model = model_LDA(silicon) + basis = PlaneWaveBasis(model; Ecut=20, kgrid=(4, 4, 4), architecture) + scfres = self_consistent_field(basis; tol=1e-4, solver=my_damped_mixing, + damping=1.0) # Turn off DFTK-internal damping +end; + +# ╔═╡ f890362d-337d-4487-ac1d-b8a167463a49 +md""" +This works immediately with MPI, GPUs, .... This works because the Julia code of `my_damped_mixing` **is compiled to CUDA bytecode** and executed as a custom CUDA kernel! +""" + +# ╔═╡ 53d9f116-822c-4684-8d7f-e98fb4d9d83b +md""" +Defining custom models is equally possible, see [the DFTK documentation](https://docs.dftk.org) for examples, such as the [Gross-Pitaevskii example](https://docs.dftk.org/stable/examples/gross_pitaevskii/). +""" + +# ╔═╡ dffc1540-2bf0-4a20-9d3d-12805ff2d224 +md""" +## Conclusion +- Julia ecosystem crucial to + * save code + * get performance + * play with algorithms + * orchestrate calculations on a high level +- DFTK has appealing features for researchers from mathematics, computer science and method development. +""" + +# ╔═╡ 00000000-0000-0000-0000-000000000001 +PLUTO_PROJECT_TOML_CONTENTS = """ +[compat] +ASEconvert = "~0.1.5" +AtomsIO = "~0.2.1" +AtomsIOPython = "~0.1.0" +CUDA = "~4.2.0" +CUDA_Runtime_jll = "~0.6.0" +DFTK = "~0.6.8" +ForwardDiff = "~0.10.35" +PlutoUI = "~0.7.51" +Preferences = 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╟─f890362d-337d-4487-ac1d-b8a167463a49 +# ╟─53d9f116-822c-4684-8d7f-e98fb4d9d83b +# ╟─dffc1540-2bf0-4a20-9d3d-12805ff2d224 +# ╟─00000000-0000-0000-0000-000000000001 +# ╟─00000000-0000-0000-0000-000000000002 diff --git a/2-atomsbase-molly.jl b/2-atomsbase-molly.jl new file mode 100644 index 0000000..889b295 --- /dev/null +++ b/2-atomsbase-molly.jl @@ -0,0 +1,2558 @@ +### A Pluto.jl notebook ### +# v0.19.26 + +using Markdown +using InteractiveUtils + +# This Pluto notebook uses @bind for interactivity. When running this notebook outside of Pluto, the following 'mock version' of @bind gives bound variables a default value (instead of an error). +macro bind(def, element) + quote + local iv = try Base.loaded_modules[Base.PkgId(Base.UUID("6e696c72-6542-2067-7265-42206c756150"), "AbstractPlutoDingetjes")].Bonds.initial_value catch; b -> missing; end + local el = $(esc(element)) + global $(esc(def)) = Core.applicable(Base.get, el) ? Base.get(el) : iv(el) + el + end +end + +# ╔═╡ fce80334-c7ad-4208-836d-4e7f78b03663 +begin + using ASEconvert + using AtomsIO + using AtomsIOPython + using AtomsView + using DFTK + using Molly + using PlutoUI + using GLMakie + using LinearAlgebra + using Unitful + using UnitfulAtomic +end + +# ╔═╡ 9ae3be39-1b92-4239-8e94-acc752e81ce1 +LocalResource("Logos.png") + +# ╔═╡ 21c7ac3a-b94b-4aea-a137-9638de4cce21 +md"# Atomistic modelling ecosystem (1/4)" + +# ╔═╡ 2d512127-00b6-49a5-be34-b2e184802a30 +md""" +## JuliaMolSim + +[**JuliaMolSim**](https://juliamolsim.github.io/) is a github organisation, which clusters quite a few activities related to atomistic modelling for molecules and solids. Currently about 20 researchers scattered around the world (Canada, France, US, UK, Switzerland, ...) are active in JuliaMolSim. Moreover pretty much all packages presented in these notebooks have a direct or indirect relation to JuliaMolSim. + +In the past few JuliaCons members of JuliaMolSim have been directly involved in organising discussion sessions or minisymposia related to materials or atomistic modelling. + +For more information about the organisation, including a link to a private Zulip chat, see the [JuliaMolSim website](https://juliamolsim.github.io/). +""" + +# ╔═╡ 581bd874-6d17-43bf-bd9b-074e17a8d1e1 +md"## AtomsBase" + +# ╔═╡ 9fda9c06-7ca4-4046-8a20-5e7c935f0083 +md""" +[**AtomsBase**](https://github.com/JuliaMolSim/AtomsBase.jl) is an interface package, which allows other Julia packages to share atomistic structures with each other. + +For example we construct a silicon supercell using **ASE** (the atomistic simulation environment). Using [**ASEconvert**](https://github.com/mfherbst/ASEconvert.jl) we expose the resulting *ASE.Atoms* object to Julia. + +$(@bind N PlutoUI.Slider(1:1:20; default=4, show_value=true)) +""" + +# ╔═╡ b4be035e-75df-43c6-ad44-d61f3b174e24 +begin + silicon_ase = ase.build.bulk("Si", cubic=true) * pytuple((N, 1, 1)) + silicon_supercell = pyconvert(AbstractSystem, silicon_ase) +end + +# ╔═╡ 58d5cb8d-1e74-4b7c-bdcf-565512f27941 +md""" +We already saw that [**DFTK**](https://dftk.org) can directly make use of AtomsBase structures. The visualisation you see now is done using [**AtomsView**](https://github.com/mfherbst/AtomsView.jl), which similarly is based on AtomsBase input. + +Of note, this implies that both packages immediately work with *any package* providing AtomsBase-compatible data, e.g. [**AtomsIO**](https://github.com/mfherbst/AtomsIO.jl), which supports parsing / writing a plethora of file formats: +""" + +# ╔═╡ e6e48368-b000-4c61-ae43-cc7762089e52 +silicon_loaded = load_system("Si.extxyz") + +# ╔═╡ 497f36f5-c5fc-4baf-a6d8-4aacd51ca55c +HTML(AtomsView.visualize_structure(silicon_loaded, MIME("text/html"))) + +# ╔═╡ 33efd544-87ed-4eaf-af6d-6c59829085d3 +md""" +!!! danger "todo above" +""" + +# ╔═╡ 52e70d6b-d4c5-4b2a-9440-2d26f0f3d5e4 +let + # Calculation with DFTK (Note: loaded already has pseudos attached) + model = model_PBE(silicon_loaded) + @show model.atoms + basis = PlaneWaveBasis(model; Ecut=15, kgrid=(4, 4, 4)) + self_consistent_field(basis).energies.total +end + +# ╔═╡ f49dde16-97aa-41e8-a776-1926ad39ae2d +md""" +For other things you can do with AtomsBase see the [list of packages implementing the AtomsBase interface](https://github.com/JuliaMolSim/AtomsBase.jl#packages-using-atomsbase). Unfortunately the ecosystem is still rapidly evolving and not all packages interoperate as flawlessly as desirable. + +Note, that pretty much all of the packages we discuss in these notebooks are compatible with AtomsBase (e.g. [DFTK](https://dftk.org), [JuLIP](https://github.com/JuliaMolSim/JuLIP.jl/), [Molly](https://github.com/JuliaMolSim/Molly.jl)). +""" + +# ╔═╡ 76596a49-f4e5-418a-84be-f261836f92fd +md"""## Molly + +[**Molly**](https://github.com/JuliaMolSim/Molly.jl) is a molecular dynamics simulator written in Julia. Similar to DFTK the focus is to make use of features of the Julia programming language, e.g. to yield differentiable MD simulations or GPU support. + + +As an example we consider a simple LJ setup with $(@bind n_atoms PlutoUI.Slider(20:10:100; default=100, show_value=true)) atoms: +""" + +# ╔═╡ ad254c47-4155-448a-b2b2-f68c8e737b94 +begin + atom_mass = 10.0u"u" + atoms = [Molly.Atom(mass=atom_mass, σ=0.3u"nm", ϵ=0.2u"kJ * mol^-1") for i in 1:n_atoms] + boundary = CubicBoundary(2.0u"nm") # Periodic boundary; 2 nm cube + coords = place_atoms(n_atoms, boundary; min_dist=0.3u"nm") # Random placement + + temp = 100.0u"K" + velocities = [random_velocity(atom_mass, temp) for i in 1:n_atoms] + + pairwise_inters = (LennardJones(), ) # LJ interactions + + # Log every 10 steps + loggers = (; temp=TemperatureLogger(10), coords=CoordinateLogger(10)) + + sys = System(; atoms, coords, boundary, velocities, pairwise_inters, loggers) +end; + +# ╔═╡ 3c3c3f60-ebab-41df-9d93-76ec24adff35 +simulator = VelocityVerlet( + dt = 0.002u"ps", + coupling = AndersenThermostat(temp, 1.0u"ps"), +); + +# ╔═╡ 3ab03329-54be-421a-a7b7-4b1b2172f9c3 +simulate!(sys, simulator, 1_000); + +# ╔═╡ 50b9b95d-55d9-457f-83f6-9deae6f46def +begin + visualize(sys.loggers.coords, boundary, "sim_lj.mp4") + LocalResource("sim_lj.mp4") +end + +# ╔═╡ 00000000-0000-0000-0000-000000000001 +PLUTO_PROJECT_TOML_CONTENTS = """ +[deps] +ASEconvert = "3da9722f-58c2-4165-81be-b4d7253e8fd2" +AtomsIO = "1692102d-eeb4-4df9-807b-c9517f998d44" +AtomsIOPython = "9e4c859b-2281-48ef-8059-f50fe53c37b0" +AtomsView = "ee286e10-dd2d-4ff2-afcb-0a3cd50c8041" +DFTK = "acf6eb54-70d9-11e9-0013-234b7a5f5337" +GLMakie = "e9467ef8-e4e7-5192-8a1a-b1aee30e663a" +LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e" +Molly = "aa0f7f06-fcc0-5ec4-a7f3-a573f33f9c4c" +PlutoUI = "7f904dfe-b85e-4ff6-b463-dae2292396a8" +Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d" +UnitfulAtomic = "a7773ee8-282e-5fa2-be4e-bd808c38a91a" + +[compat] +ASEconvert = 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"JLLWrappers", "Libdl", "Pkg"] +git-tree-sha1 = "daacc84a041563f965be61859a36e17c4e4fcd55" +uuid = "f638f0a6-7fb0-5443-88ba-1cc74229b280" +version = "2.0.2+0" + +[[deps.libpng_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Zlib_jll"] +git-tree-sha1 = "94d180a6d2b5e55e447e2d27a29ed04fe79eb30c" +uuid = "b53b4c65-9356-5827-b1ea-8c7a1a84506f" +version = "1.6.38+0" + +[[deps.libsixel_jll]] +deps = ["Artifacts", "JLLWrappers", "JpegTurbo_jll", "Libdl", "Pkg", "libpng_jll"] +git-tree-sha1 = "d4f63314c8aa1e48cd22aa0c17ed76cd1ae48c3c" +uuid = "075b6546-f08a-558a-be8f-8157d0f608a5" +version = "1.10.3+0" + +[[deps.libvorbis_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl", "Ogg_jll", "Pkg"] +git-tree-sha1 = "b910cb81ef3fe6e78bf6acee440bda86fd6ae00c" +uuid = "f27f6e37-5d2b-51aa-960f-b287f2bc3b7a" +version = "1.3.7+1" + +[[deps.micromamba_jll]] +deps = ["Artifacts", "JLLWrappers", "LazyArtifacts", "Libdl"] +git-tree-sha1 = "fc7a2e6bb2a48e08ec739fd1ea855203a3f568dc" +uuid = "f8abcde7-e9b7-5caa-b8af-a437887ae8e4" +version = "1.4.3+0" + +[[deps.nghttp2_jll]] +deps = ["Artifacts", "Libdl"] +uuid = "8e850ede-7688-5339-a07c-302acd2aaf8d" +version = "1.48.0+0" + +[[deps.p7zip_jll]] +deps = ["Artifacts", "Libdl"] +uuid = "3f19e933-33d8-53b3-aaab-bd5110c3b7a0" +version = "17.4.0+0" + +[[deps.spglib_jll]] +deps = ["Artifacts", "CompilerSupportLibraries_jll", "JLLWrappers", "LLVMOpenMP_jll", "Libdl", "Pkg"] +git-tree-sha1 = "aaaa4deac77ded775242a698a46649811bd7a847" +uuid = "ac4a9f1e-bdb2-5204-990c-47c8b2f70d4e" +version = "1.16.5+0" + +[[deps.x264_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] +git-tree-sha1 = "4fea590b89e6ec504593146bf8b988b2c00922b2" +uuid = "1270edf5-f2f9-52d2-97e9-ab00b5d0237a" +version = "2021.5.5+0" + +[[deps.x265_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] +git-tree-sha1 = "ee567a171cce03570d77ad3a43e90218e38937a9" +uuid = "dfaa095f-4041-5dcd-9319-2fabd8486b76" +version = "3.5.0+0" +""" + +# ╔═╡ Cell order: +# ╠═9ae3be39-1b92-4239-8e94-acc752e81ce1 +# ╟─21c7ac3a-b94b-4aea-a137-9638de4cce21 +# ╠═fce80334-c7ad-4208-836d-4e7f78b03663 +# ╟─2d512127-00b6-49a5-be34-b2e184802a30 +# ╟─581bd874-6d17-43bf-bd9b-074e17a8d1e1 +# ╟─9fda9c06-7ca4-4046-8a20-5e7c935f0083 +# ╠═b4be035e-75df-43c6-ad44-d61f3b174e24 +# ╟─58d5cb8d-1e74-4b7c-bdcf-565512f27941 +# ╠═e6e48368-b000-4c61-ae43-cc7762089e52 +# ╠═497f36f5-c5fc-4baf-a6d8-4aacd51ca55c +# ╟─33efd544-87ed-4eaf-af6d-6c59829085d3 +# ╠═52e70d6b-d4c5-4b2a-9440-2d26f0f3d5e4 +# ╟─f49dde16-97aa-41e8-a776-1926ad39ae2d +# ╟─76596a49-f4e5-418a-84be-f261836f92fd +# ╠═ad254c47-4155-448a-b2b2-f68c8e737b94 +# ╠═3c3c3f60-ebab-41df-9d93-76ec24adff35 +# ╠═3ab03329-54be-421a-a7b7-4b1b2172f9c3 +# ╠═50b9b95d-55d9-457f-83f6-9deae6f46def +# ╟─00000000-0000-0000-0000-000000000001 +# ╟─00000000-0000-0000-0000-000000000002 diff --git a/3-wannierisation.jl b/3-wannierisation.jl new file mode 100644 index 0000000..59cba4f --- /dev/null +++ b/3-wannierisation.jl @@ -0,0 +1,134 @@ +### A Pluto.jl notebook ### +# v0.19.26 + +using Markdown +using InteractiveUtils + +# This Pluto notebook uses @bind for interactivity. When running this notebook outside of Pluto, the following 'mock version' of @bind gives bound variables a default value (instead of an error). +macro bind(def, element) + quote + local iv = try Base.loaded_modules[Base.PkgId(Base.UUID("6e696c72-6542-2067-7265-42206c756150"), "AbstractPlutoDingetjes")].Bonds.initial_value catch; b -> missing; end + local el = $(esc(element)) + global $(esc(def)) = Core.applicable(Base.get, el) ? Base.get(el) : iv(el) + el + end +end + +# ╔═╡ 2bc86db6-f71a-11ed-1da5-fde04331397a +begin + # The code in this notebook depend on unregistered packages, + # so we disable automatic package management in Pluto and use a custom environment + + using Pkg + Pkg.activate(joinpath(@__DIR__, "wannier_env")) + Pkg.instantiate() + + using AtomsIO + using LazyArtifacts + using DFTK + using PlutoUI + using Plots + using SpecialFunctions + using Unitful + using UnitfulAtomic + using Wannier +end + +# ╔═╡ b0e511c4-1fbc-42b5-9a25-030a28fe022f +LocalResource("Logos.png") + +# ╔═╡ 3ec2ef1b-5edc-4510-a529-7ffb52dd8c8b +md""" +# Atomistic modelling ecosystem (2/4) + +As an addendum to the previous DFTK notebook, we show here how [**DFTK**](https://dftk.org) plays nicely with the [**Wannier**](https://github.com/qiaojunfeng/Wannier.jl) Julia package for wannierisation, which has recently appeared. + +!!! warning "Unstable interfaces" + This file shows a current working version of the DFTK <-> Wannier interface. + Names of functions and the overall API is preliminary and will likely change. + The [DFTK documentation](https://docs.dftk.org) and the [Wannier documentation](https://wannierjl.org) will feature a well-explained update example once the interface is ready. + +We will go with a graphene system. Choose discretisation according to your CPU: + - Ecut (Hartree): $(@bind Ecut Slider(10:1.0:40; default=10, show_value=true)) + - nkpoints: $(@bind nkpoints Slider(2:1:12; default=5, show_value=true)) + - nbands: $(@bind nbands Slider(10:1:25; default=15, show_value=true)) +""" + +# ╔═╡ 19c9abdb-9e05-4b2e-8e07-39655cebca89 +begin + d = 10u"Å" # Graphene sheet distance + a = 2.641u"Å" # Graphene lattice constant + lattice = [a -a/2 0; + 0 √3*a/2 0; + 0 0 d] + + # Pseudo-Dojo standard pseudo for carbon + C = ElementPsp(:C, psp=load_psp(artifact"pd_nc_sr_pbe_standard_0.4.1_upf/C.upf")) + atoms = [C, C] + positions = [[0.0, 0.0, 0.0], [1//3, 2//3, 0.0]] + + model = model_PBE(lattice, atoms, positions) + basis = PlaneWaveBasis(model; Ecut, kgrid=(nkpoints, nkpoints, 1)) + + nbandsalg = AdaptiveBands(basis.model; n_bands_converge=nbands) + scfres = self_consistent_field(basis; nbandsalg, tol=1e-5) +end; + +# ╔═╡ 8b7d5f5a-3435-4a58-a381-4bf06bc84eb6 +plot_bandstructure(scfres) + +# ╔═╡ e9cc66d3-0fc5-4b6f-8321-95b31ec706fb +md""" +Now we use the `run_wannier` routine to perform the Wannierization procedure +using Wannier.jl. We first use SCDM to generate a better initial guess for the MLWFs. + +Since this is an entangled case, we need a weight factor, for which we use an `erfc` +with parameters + - `σ` = $(@bind σ Scrubbable(1e-3 : 2e-3 : 2e-2; format=".3f", default=0.01)) Hartree + - `μ` = $(@bind μ Scrubbable(0 : 1e-3 : 1e-2; format=".3f", default=0.0)) Hartree + +and construct `nwann = ` $(@bind nwann Slider(3 : 1 : nbands-4; default=5, show_value=true)) wannier functions: +""" + +# ╔═╡ 89498877-ad4c-4d80-9661-54bf2ffafc4c +A = let + # Exclude non-converged bands + exclude_bands = DFTK._default_exclude_bands(scfres) + basis, ψ, eigenvalues = DFTK.unfold_scfres_wannier(scfres, exclude_bands) + + function scdm_f(kpt::Kpoint) + ik = findfirst(Ref(kpt) .== basis.kpoints) + εk = eigenvalues[ik] + @. 0.5 * erfc((εk - μ) / σ) + end + + # Builds and returns the A matrix + A = DFTK.compute_amn_scdm(basis, ψ, nwann, scdm_f) +end; + +# ╔═╡ 5983120f-9b88-4795-b469-0752c7773efd +wann_model = only( + run_wannier(scfres; + fileprefix="wannier/graphene", + n_wann=nwann, + A, + dis_froz_max=0.1 + ) +) + +# ╔═╡ c5b2f3ac-02f8-4363-a925-32c132a1a0e2 +md""" +!!! danger "TODO Visualisation" + Currently WannierPlots is still private ... +""" + +# ╔═╡ Cell order: +# ╠═2bc86db6-f71a-11ed-1da5-fde04331397a +# ╠═b0e511c4-1fbc-42b5-9a25-030a28fe022f +# ╟─3ec2ef1b-5edc-4510-a529-7ffb52dd8c8b +# ╠═19c9abdb-9e05-4b2e-8e07-39655cebca89 +# ╠═8b7d5f5a-3435-4a58-a381-4bf06bc84eb6 +# ╟─e9cc66d3-0fc5-4b6f-8321-95b31ec706fb +# ╠═89498877-ad4c-4d80-9661-54bf2ffafc4c +# ╠═5983120f-9b88-4795-b469-0752c7773efd +# ╟─c5b2f3ac-02f8-4363-a925-32c132a1a0e2 diff --git a/4-julip-ace.jl b/4-julip-ace.jl new file mode 100644 index 0000000..40455ef --- /dev/null +++ b/4-julip-ace.jl @@ -0,0 +1,224 @@ +### A Pluto.jl notebook ### +# v0.19.26 + +using Markdown +using InteractiveUtils + +# This Pluto notebook uses @bind for interactivity. When running this notebook outside of Pluto, the following 'mock version' of @bind gives bound variables a default value (instead of an error). +macro bind(def, element) + quote + local iv = try Base.loaded_modules[Base.PkgId(Base.UUID("6e696c72-6542-2067-7265-42206c756150"), "AbstractPlutoDingetjes")].Bonds.initial_value catch; b -> missing; end + local el = $(esc(element)) + global $(esc(def)) = Core.applicable(Base.get, el) ? Base.get(el) : iv(el) + el + end +end + +# ╔═╡ aa1739bd-906e-492d-b3d7-4ea394fa8cdb +begin + # The code in this notebook depend on non-standard package registries, + # so we disable automatic package management in Pluto and use + # a custom environment + + using Pkg + Pkg.activate(joinpath(@__DIR__, "ace_env")) + Pkg.instantiate() + + using AtomsBase + using AtomsView + using PlutoUI + + # These require the ACE registry, see https://github.com/ACEsuit/ACEregistry + # for details + using JuLIP + using ACE1pack + using ACEfit +end + +# ╔═╡ f0d14eb6-e833-4158-b687-df4abb778ba2 +md""" +!!! warning "Non-standard registries" + This notebook depends on packages in the special [ACEregistry](https://github.com/ACEsuit/ACEregistry). It therefore does not work out of the box. + To use it follow the instructions on the [ACEregistry readme](https://github.com/ACEsuit/ACEregistry). +""" + +# ╔═╡ dbdfe11c-f716-11ed-1b54-73f192299d19 +LocalResource("Logos.png") + +# ╔═╡ ce164656-33de-4a9a-83db-faf409387576 +md""" +# Atomistic modelling ecosystem (3/4) +""" + +# ╔═╡ 82bab38d-ba86-4c60-8ade-4a59431a5c53 +md""" +## JuLIP +""" + +# ╔═╡ f4aa222e-95af-4b1b-95fb-f28928ae02f3 +md""" +[**JuLIP**](https://github.com/JuliaMolSim/JuLIP.jl/) is a library for assembling atomistic structures and quickly testing novel interatomic potentials. + +For example we can construct a Silicon vacancy. + + +We consider a $(@bind nx Scrubbable(1:1:3; default=2)) x $(@bind ny Scrubbable(1:1:3; default=2)) x $(@bind nz Scrubbable(1:1:3; default=1)) supercell. +""" + +# ╔═╡ a438202e-11df-4adc-8bf3-682fe336a801 +begin + at = bulk(:Si, cubic=true) * (nx, ny, nz) + deleteat!(at, 1) +end + +# ╔═╡ 62371036-25df-420b-9d98-0386e81c1eff +md"Now we use the fact that JuLIP structures can be seamlessly **converted to AtomsBase** structures (which Pluto knows how to visualise) to see the outcome:" + +# ╔═╡ dac59da6-b551-49f8-9284-bcf2579362e3 +convert(AbstractSystem, at) + +# ╔═╡ b223228c-0062-4c41-9fd3-f5b09ddcd0b4 +md""" +While we could now easily employ DFTK to evaluate the energy of such a structure, e.g. +```julia +using DFTK + +system = attach_psp(convert(AbstractSystem, at); + Si=artifact"pd_nc_sr_pbe_standard_0.4.1_upf/Si.upf")) +model = model_PBE(system) +basis = PlaneWaveBasis(model; Ecut=20, kgrid=(1,1,1)) +self_consistent_field(basis).energies.total +``` +this is a bit too expensive for such a notebook. + +Instead we build our own **custom analytic potential** and use that: +""" + +# ╔═╡ c0b88cfb-7646-4b20-98a1-e37cd2ae4e3f +begin + r0 = rnn(:Si) + pot = let A = 4.0, r0 = r0 + @analytic r -> 6.0 * exp(- A * (r/r0 - 1.0)) - A * (r0/r)^6 + end + pot = pot * SplineCutoff(2.1 * r0, 3.5 * r0) + + energy(pot, at) # evaluate +end + +# ╔═╡ 9ca6b1aa-44b7-426d-9751-b51fca84334b +md"Some standard potentials (EAM, StillingerWeber, Lennard-Jones) are also supported out of the box." + +# ╔═╡ ce83e65a-d810-4f96-80a9-b0e6ea3bf869 +md""" +## The ACE Julia ecosystem + +The atomic cluster expansion (ACE) family of **machine-learning interatomic potentials** has a well-developed Julia-based ecosystem, which can be found in the [**ACEsuit**](https://acesuit.github.io/) github organisation. Working with and using ACE models is closely linked with JuLIP. + +Here we will follow closely one of the tutorials of the [**ACE1pack**](https://github.com/ACEsuit/ACE1pack.jl) package. + +The goal of this tutorial is to **fit a TiAl potential** against pre-computed DFT data. + +First we get the datafile (which is downloaded automatically via Julia's artifact system): +""" + +# ╔═╡ 327fe020-6ddf-4110-be04-ede883c6a242 +begin + datafile = joinpath(ACE1pack.artifact("TiAl_tutorial"), "TiAl_tutorial.xyz") + data = read_extxyz(datafile) +end + +# ╔═╡ 29085db1-f047-4de7-ae06-675a5566f91e +md"We will not consider all data, but only a sparse subset (to speed up the process):" + +# ╔═╡ 39799492-369a-44d0-95a8-ae28b3cd1304 +datafit = data[1:5:end] + +# ╔═╡ 65535a3e-b3c6-468b-9a3c-f7ae66d79f2a +length(data), length(datafit) + +# ╔═╡ 06834bb0-d826-4010-8e59-ad33abe07b06 +md""" +Next we generate a model. We take + - `order = 3`, i.e. a 4-body potential + - `totaldegree = 6`: a very low polynomial degree for testing + - `rcut = 5.5`, typical cutoff radius for metals + - Supply one-body reference potentials + +(See the [ACE1pack tutoral](https://acesuit.github.io/ACE1pack.jl/dev/literate_tutorials/TiAl_model/) for details) +""" + +# ╔═╡ 94c85509-7f81-461d-be80-710ed6b55b81 +model = acemodel(; elements = [:Ti, :Al], + order = 3, + totaldegree = 6, + rcut = 5.5, + Eref = [:Ti => -1586.0195, :Al => -105.5954]) + +# ╔═╡ 355cf186-e872-4fc4-8ba0-ce72fa38af67 +md""" +Next we fit the models, taking specific weights between the errors in the energies, forces and virials and employing a prior to direct us towards a smooth solution (regularisation): +""" + +# ╔═╡ 6aafc12a-ad77-4022-9d76-5fd18698d0cb +weights = Dict( + "FLD_TiAl" => Dict("E" => 60.0, "F" => 1.0 , "V" => 1.0 ), + "TiAl_T5000" => Dict("E" => 5.0, "F" => 1.0 , "V" => 1.0 ) +); + +# ╔═╡ e3e5f994-5d57-4615-9212-e624b203bed0 +md""" +!!! warning "Fitting currently broken" + According to the documentation, this code works, but I was unable to get it to work: + ```julia + acefit!(model, datafit; + solver=ACEfit.LSQR(damp=1e-2, atol=1e-6), + prior=smoothness_prior(model; p=3)) + ``` + The rest of the code still runs, but since we have done zero fitting, the result is garbage +""" + +# ╔═╡ ddea5c5d-1d1d-4604-adcf-97f56c6d4695 +md"The ACEsuit provides various tools for testing the fit, e.g." + +# ╔═╡ 5bc44af8-3dcd-44a0-9866-697fe5581987 +begin + test_data = data[2:10:end] # Unseen data + ACE1pack.linear_errors(test_data, model; weights) +end; + +# ╔═╡ a61671c6-3e73-40cc-a02d-07c784bebd3e +md"Once the model is trained it can be directly used in combination with JuLIP to compute e.g. the energy of an unseen structure:" + +# ╔═╡ 9ba4c5b6-d965-42e9-b2c8-3de0ba0c6a61 +begin + atoms = data[3] # Extract an unseen structure + energy(model.potential, atoms) +end + +# ╔═╡ Cell order: +# ╟─f0d14eb6-e833-4158-b687-df4abb778ba2 +# ╠═aa1739bd-906e-492d-b3d7-4ea394fa8cdb +# ╠═dbdfe11c-f716-11ed-1b54-73f192299d19 +# ╟─ce164656-33de-4a9a-83db-faf409387576 +# ╟─82bab38d-ba86-4c60-8ade-4a59431a5c53 +# ╟─f4aa222e-95af-4b1b-95fb-f28928ae02f3 +# ╟─a438202e-11df-4adc-8bf3-682fe336a801 +# ╟─62371036-25df-420b-9d98-0386e81c1eff +# ╠═dac59da6-b551-49f8-9284-bcf2579362e3 +# ╟─b223228c-0062-4c41-9fd3-f5b09ddcd0b4 +# ╠═c0b88cfb-7646-4b20-98a1-e37cd2ae4e3f +# ╟─9ca6b1aa-44b7-426d-9751-b51fca84334b +# ╟─ce83e65a-d810-4f96-80a9-b0e6ea3bf869 +# ╠═327fe020-6ddf-4110-be04-ede883c6a242 +# ╟─29085db1-f047-4de7-ae06-675a5566f91e +# ╠═39799492-369a-44d0-95a8-ae28b3cd1304 +# ╠═65535a3e-b3c6-468b-9a3c-f7ae66d79f2a +# ╟─06834bb0-d826-4010-8e59-ad33abe07b06 +# ╠═94c85509-7f81-461d-be80-710ed6b55b81 +# ╟─355cf186-e872-4fc4-8ba0-ce72fa38af67 +# ╠═6aafc12a-ad77-4022-9d76-5fd18698d0cb +# ╟─e3e5f994-5d57-4615-9212-e624b203bed0 +# ╟─ddea5c5d-1d1d-4604-adcf-97f56c6d4695 +# ╠═5bc44af8-3dcd-44a0-9866-697fe5581987 +# ╟─a61671c6-3e73-40cc-a02d-07c784bebd3e +# ╠═9ba4c5b6-d965-42e9-b2c8-3de0ba0c6a61 diff --git a/5-other-packages.jl b/5-other-packages.jl new file mode 100644 index 0000000..d1489cb --- /dev/null +++ b/5-other-packages.jl @@ -0,0 +1,126 @@ +### A Pluto.jl notebook ### +# v0.19.26 + +using Markdown +using InteractiveUtils + +# ╔═╡ 8f14f758-f644-11ed-18f7-83704785c15e +md"""# Atomistic modelling ecosystem (4/4) + +The previous notebooks have given *a few examples* for what is currently possible with Julia-based tools for atomistic modelling in materials science. Many more is out there, for which I would like to provide you with some helpful pointers. + +## Disclaimer + +Using Julia for atomistic modelling is still a new thing, so new projects appear on a continuous basis to explore. Not everything survives the test of time or is even intended to be a long-running project. My bias here is towards projects with considerable recent activity or which are embedded into a long-term research activity. + +On top the ecosystem has grown considerably since 2018 (when I first started with Julia), so frankly I am just loosing track of whatever is out there. + +Therefore if you think I have forgotten some important packages here (all apologies!). So please, if you thing something should be added here, please open a PR. +""" + +# ╔═╡ 76543c65-e1cd-4e49-877c-af7394987855 +md""" +## Interfacing and community building + +The Julia programming language has from the start put a strong focus on the community. Reusing and sharing code in a way that it is useful for others sits at the heard of many efforts, following the figure of speach: + +> **where software composes, people compose** + +As a result it comes at no surprise that a number of efforts are devoted to building a community and sharing data (e.g. structures or interatomic potential definitions) between many codes. An overview. + +- [JuliaMolSim](https://github.com/JuliaMolSim): The main community cluster for all Julia-related activities in atomistic simulations. Contains pretty much all major packages discussed here: + * [AtomsBase](https://github.com/JuliaMolSim/AtomsBase.jl): The most widely understood format for representing atomistic structures in Julia, IO based on [AtomsIO](https://github.com/mfherbst/AtomsIO.jl) (thus chemfiles and ASE), visualisation, etc. + * [DFTK](https://dftk.org): Density-functional theory code + * [Molly](https://github.com/JuliaMolSim/Molly.jl): Molecular dynamics + * [JuLIP](https://github.com/JuliaMolSim/JuLIP.jl): ASE-like tool for manipulating structures, compatible with AtomsBase + + + +- [MIT CESMIX](https://github.com/cesmix-mit): Overview of Julia codes written as part of [MIT's CESMIX initiative](cesmix.mit.edu), where Julia is part of the core technolgies employed for building a multiphysics simulation pipeline from DFT all the way to MD, Kinetic Monte Carlo, Flow simulations. Some efforts include: + * [InteratomicPotentials](https://github.com/cesmix-mit/InteratomicPotentials.jl): Abstract interface for interatomic potentials to facilitate training and use of empirical/machine-learned potentials across many packages + * [LAMMPS](https://github.com/cesmix-mit/LAMMPS.jl): Julia wrapper for the LAMMPS simulation package + * [PotentialLearning](https://github.com/cesmix-mit/PotentialLearning.jl): Tools for training interatomic potentials + + + +- : Tool for importing and manipulating atomic structures (similar to JuLIP and the AtomsBase ecosystem) (partial integration with AtomsBase) +""" + +# ╔═╡ 6a04f2b5-c9ca-4c09-939b-aa1c2e697f2f +md""" +## Pure-Julia simulation tools + +Some pure-Julia simulation tools for Materials modelling and Quantum Chemistry. + +- : Julia-based quantum chemistry code. Has a reasonalby fast coulpled-cluster implementation +- : Highly flexible package for quantum dynamics (CLassical MD, Surface-hopping, ring-polymer methods, Ehrenfest) + +- : Classical MD for adsorption studies in metal-organic frameworks (MOFs) + +- : Pure-Julia density-functional theory package. Slightly different goals and features than [DFTK](https://dftk.org) + +""" + +# ╔═╡ bdca3f1f-f2cd-4c12-8ad1-0d05d1b7e4bb +md""" +## Machine learning + +- The [ACEsuit](https://github.com/ACEsuit/), which has been discussed in a previous notebook. + +- The [Chemellia](https://github.com/Chemellia) suite of packages features tools for featurising crystalline materials, building atomic graphs and atomic graph neural networks, e.g. + * : Crystal Graph Convolutional Neural Network package + * : Featurisation toolkit, works with AtomsBase structures. + + +""" + +# ╔═╡ e99618f2-fd8b-4c4b-b738-64b9d11c83f9 +md""" +## Workflow managers & parsers + +Packages for managing high-throughput workflows (e.g using Quantum Espresso), as well as parsing input / output of standard codes. + +- The [MineralsCloud](https://github.com/MineralsCloud) suite of workflow managers, including: + * + * + + + +- : Julia wrapper for the LAMMPS simulation package + + + +- A number of helper packages for running calculations or managing cluster jobs (here the ones by [Louis Ponet](https://github.com/louisponet)): + * + * + * +""" + +# ╔═╡ a419c57f-8230-4f56-b008-e7bbc20cc81e +md""" +## Support libraries + +Some libraries that provide useful primitives for atomistic and solid-state modelling. For packages dealing with parsing / manipulating structures, see the first section above. + +- : Tools for determining and visualising k-space paths (similar to SeeK-path python package + +- : Tools for working with Brillouin zone integration / meshes etc. + +- : Parsers and processing of standard pseudopotential data formats (UPF, psp8, ...) + +- : Pseudopotentials as Julia artifacts (which can be downloaded automatically and transparently) + +- : Julia wrapper around the spglib library for crystal symmetry determination + + + + +""" + +# ╔═╡ Cell order: +# ╟─8f14f758-f644-11ed-18f7-83704785c15e +# ╟─76543c65-e1cd-4e49-877c-af7394987855 +# ╟─6a04f2b5-c9ca-4c09-939b-aa1c2e697f2f +# ╟─bdca3f1f-f2cd-4c12-8ad1-0d05d1b7e4bb +# ╟─e99618f2-fd8b-4c4b-b738-64b9d11c83f9 +# ╟─a419c57f-8230-4f56-b008-e7bbc20cc81e diff --git a/Artifacts.toml b/Artifacts.toml new file mode 100644 index 0000000..0f49d26 --- /dev/null +++ b/Artifacts.toml @@ -0,0 +1,15 @@ +["sg15_2022.02.06_upf"] +git-tree-sha1 = "afe295f4adcdd3a7550c3056007bbef516e7eb60" +lazy = true + + [["sg15_2022.02.06_upf".download]] + sha256 = "d6a02fa6d8f0e8f3de01be1b32582186738c8bf7fcd675e1d7d71c38ea2df691" + url = "https://github.com/JuliaMolSim/PseudoLibrary/raw/main/artifacts/sg15_2022.02.06_upf.tar.gz" + +["pd_nc_sr_pbe_standard_0.4.1_upf"] +git-tree-sha1 = "897b9d17527039dd86ca882603c3af2ea0c0aada" +lazy = true + + [["pd_nc_sr_pbe_standard_0.4.1_upf".download]] + sha256 = "1ee2aec5d651012557ebcfcd33d7a3192e4789b1c49af1bd846a6f7c6a032f84" + url = "https://github.com/JuliaMolSim/PseudoLibrary/raw/main/artifacts/pd_nc_sr_pbe_standard_0.4.1_upf.tar.gz" diff --git a/Fe_afm.pwi b/Fe_afm.pwi new file mode 100644 index 0000000..d74e5dc --- /dev/null +++ b/Fe_afm.pwi @@ -0,0 +1,40 @@ +! Slightly modified from +! https://gitlab.com/QEF/material-for-ljubljana-qe-summer-school/-/raw/master/Day-1/example5.Fe/pw.fe_afm.scf.in + + &CONTROL + prefix='fe', + / + + &SYSTEM + ibrav = 1, + celldm(1) = 5.42, + nat = 2, + ntyp = 2, + ecutwfc = 25.0, + ecutrho = 200.0, + + occupations='smearing', + smearing='mv', + degauss=0.01, + + nspin=2, + starting_magnetization(1) = 0.6 + starting_magnetization(2) = -0.6 + / + + &ELECTRONS + / + +ATOMIC_SPECIES +# the second field, atomic mass, is not actually used +# except for MD calculations + Fe1 1. Fe_ONCV_PBE-1.2.upf + Fe2 1. Fe_ONCV_PBE-1.2.upf + +ATOMIC_POSITIONS crystal + Fe1 0.0 0.0 0.0 + Fe2 0.5 0.5 0.0 +! this is a comment that the code will ignore + +K_POINTS automatic + 8 8 8 1 1 1 diff --git a/LICENSE b/LICENSE new file mode 100644 index 0000000..d1372f0 --- /dev/null +++ b/LICENSE @@ -0,0 +1,20 @@ +The MIT License (MIT) + +Copyright (c) 2019 Michael F. Herbst and Antoine Levitt + +Permission is hereby granted, free of charge, to any person obtaining a copy of +this software and associated documentation files (the "Software"), to deal in +the Software without restriction, including without limitation the rights to +use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of +the Software, and to permit persons to whom the Software is furnished to do so, +subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS +FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR +COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER +IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN +CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. diff --git a/Logos.jpg b/Logos.jpg new file mode 100644 index 0000000..5e23a2d Binary files /dev/null and b/Logos.jpg differ diff --git a/Logos.png b/Logos.png new file mode 100644 index 0000000..c0f38e0 Binary files /dev/null and b/Logos.png differ diff --git a/Logos.svg b/Logos.svg new file mode 100644 index 0000000..2eea913 --- /dev/null +++ b/Logos.svg @@ -0,0 +1,473 @@ + + + + + + + + + + + + + + + + + + + + + + + DFTK + + Wannier + Molly + AtomsBase + ACE + + + + + + + + + + + + + + + + + + + + + JuliaMolsim + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/Si.extxyz b/Si.extxyz new file mode 100644 index 0000000..778c3e2 --- /dev/null +++ b/Si.extxyz @@ -0,0 +1,4 @@ +2 +pbc=[T, T, T] Lattice="0.00000000 2.71500000 2.71500000 2.71500000 0.00000000 2.71500000 2.71500000 2.71500000 0.00000000" Properties=species:S:1:pos:R:3:pseudopotential:S:1 +Si 0.00000000 0.00000000 0.00000000 hgh/pbe/Si-q4 +Si 1.35750000 1.35750000 1.40000000 hgh/pbe/Si-q4 diff --git a/ace_env/Manifest.toml b/ace_env/Manifest.toml new file mode 100644 index 0000000..f342c4b --- /dev/null +++ b/ace_env/Manifest.toml @@ -0,0 +1,1798 @@ +# This file is machine-generated - editing it directly is not advised + +julia_version = "1.9.0" +manifest_format = "2.0" +project_hash = "a2ab59725a4b5c58745a915afb0ca55b045f4b7a" + +[[deps.ACE1]] +deps = ["ACEbase", "BenchmarkTools", "Combinatorics", "ForwardDiff", "InteractiveUtils", "Interpolations", "JuLIP", "LinearAlgebra", "NeighbourLists", "Parameters", "Pkg", "Printf", "QuadGK", "Random", "Reexport", "SparseArrays", "StaticArrays", "Test"] +git-tree-sha1 = "398b67a0ae54eb9ffcaee0a2713046bd19f810e3" +uuid = "e3f9bc04-086e-409a-ba78-e9769fe067bb" +version = 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"JLLWrappers", "Libdl", "Pkg"] +git-tree-sha1 = "daacc84a041563f965be61859a36e17c4e4fcd55" +uuid = "f638f0a6-7fb0-5443-88ba-1cc74229b280" +version = "2.0.2+0" + +[[deps.libpng_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Zlib_jll"] +git-tree-sha1 = "94d180a6d2b5e55e447e2d27a29ed04fe79eb30c" +uuid = "b53b4c65-9356-5827-b1ea-8c7a1a84506f" +version = "1.6.38+0" + +[[deps.libvorbis_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl", "Ogg_jll", "Pkg"] +git-tree-sha1 = "b910cb81ef3fe6e78bf6acee440bda86fd6ae00c" +uuid = "f27f6e37-5d2b-51aa-960f-b287f2bc3b7a" +version = "1.3.7+1" + +[[deps.nghttp2_jll]] +deps = ["Artifacts", "Libdl"] +uuid = "8e850ede-7688-5339-a07c-302acd2aaf8d" +version = "1.48.0+0" + +[[deps.p7zip_jll]] +deps = ["Artifacts", "Libdl"] +uuid = "3f19e933-33d8-53b3-aaab-bd5110c3b7a0" +version = "17.4.0+0" + +[[deps.x264_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] +git-tree-sha1 = "4fea590b89e6ec504593146bf8b988b2c00922b2" +uuid = "1270edf5-f2f9-52d2-97e9-ab00b5d0237a" +version = "2021.5.5+0" + +[[deps.x265_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] +git-tree-sha1 = "ee567a171cce03570d77ad3a43e90218e38937a9" +uuid = "dfaa095f-4041-5dcd-9319-2fabd8486b76" +version = "3.5.0+0" + +[[deps.xkbcommon_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Wayland_jll", "Wayland_protocols_jll", "Xorg_libxcb_jll", "Xorg_xkeyboard_config_jll"] +git-tree-sha1 = "9ebfc140cc56e8c2156a15ceac2f0302e327ac0a" +uuid = "d8fb68d0-12a3-5cfd-a85a-d49703b185fd" +version = "1.4.1+0" diff --git a/ace_env/Project.toml b/ace_env/Project.toml new file mode 100644 index 0000000..5361309 --- /dev/null +++ b/ace_env/Project.toml @@ -0,0 +1,9 @@ +[deps] +ACE1pack = "8c4e8d19-0bd6-4234-8309-7210652e3178" +ACEfit = "ad31a8ef-59f5-4a01-b543-a85c2f73e95c" +AtomsBase = "a963bdd2-2df7-4f54-a1ee-49d51e6be12a" +AtomsIO = "1692102d-eeb4-4df9-807b-c9517f998d44" +AtomsView = "ee286e10-dd2d-4ff2-afcb-0a3cd50c8041" +JuLIP = "945c410c-986d-556a-acb1-167a618e0462" +PlutoUI = "7f904dfe-b85e-4ff6-b463-dae2292396a8" +Polynomials4ML = "03c4bcba-a943-47e9-bfa1-b1661fc2974f" diff --git a/dftk_overview.png b/dftk_overview.png new file mode 100644 index 0000000..b325bee Binary files /dev/null and b/dftk_overview.png differ diff --git a/julia_hpc.png b/julia_hpc.png new file mode 100644 index 0000000..e51204b Binary files /dev/null and b/julia_hpc.png differ diff --git a/pseudos/Fe_ONCV_PBE-1.2.upf b/pseudos/Fe_ONCV_PBE-1.2.upf new file mode 100644 index 0000000..2292791 --- /dev/null +++ b/pseudos/Fe_ONCV_PBE-1.2.upf @@ -0,0 +1,1560 @@ + + + + Fe_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Fe 26.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.08667 -3.45509 5 8 6.68986 + 1 2.11172 -2.20653 5 8 7.45338 + 2 2.06193 -0.27580 5 8 8.55864 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.87426 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.26061 + 1 2 2.97009 + 2 2 1.24375 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300 + 2.6400 2.6500 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ArrayInterfaceBlockBandedMatricesExt = "BlockBandedMatrices" + ArrayInterfaceCUDAExt = "CUDA" + ArrayInterfaceGPUArraysCoreExt = "GPUArraysCore" + ArrayInterfaceStaticArraysCoreExt = "StaticArraysCore" + ArrayInterfaceTrackerExt = "Tracker" + + [deps.ArrayInterface.weakdeps] + BandedMatrices = "aae01518-5342-5314-be14-df237901396f" + BlockBandedMatrices = "ffab5731-97b5-5995-9138-79e8c1846df0" + CUDA = "052768ef-5323-5732-b1bb-66c8b64840ba" + GPUArraysCore = "46192b85-c4d5-4398-a991-12ede77f4527" + StaticArraysCore = "1e83bf80-4336-4d27-bf5d-d5a4f845583c" + Tracker = "9f7883ad-71c0-57eb-9f7f-b5c9e6d3789c" + +[[deps.Artifacts]] +uuid = "56f22d72-fd6d-98f1-02f0-08ddc0907c33" + +[[deps.AtomsBase]] +deps = ["LinearAlgebra", "PeriodicTable", "Printf", "Requires", "StaticArrays", "Unitful", "UnitfulAtomic"] +git-tree-sha1 = "2f99c086ea26b8843856722b73f88c04b2811a07" +uuid = "a963bdd2-2df7-4f54-a1ee-49d51e6be12a" +version = "0.3.3" + +[[deps.AtomsIO]] +deps = ["AtomsBase", "Chemfiles", 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= "d33bb05b1d4631f89f1a0ec1b0bbceaaf3929fc6" +uuid = "23470ee3-d0df-4052-8b1a-8cbd6363e7f0" +version = "0.5.13" + + [deps.Brillouin.extensions] + BrillouinMakieExt = "Makie" + BrillouinPlotlyJSExt = "PlotlyJS" + BrillouinSpglibExt = "Spglib" + + [deps.Brillouin.weakdeps] + Makie = "ee78f7c6-11fb-53f2-987a-cfe4a2b5a57a" + PlotlyJS = "f0f68f2c-4968-5e81-91da-67840de0976a" + Spglib = "f761d5c5-86db-4880-b97f-9680a7cccfb5" + +[[deps.Bzip2_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] +git-tree-sha1 = "19a35467a82e236ff51bc17a3a44b69ef35185a2" +uuid = "6e34b625-4abd-537c-b88f-471c36dfa7a0" +version = "1.0.8+0" + +[[deps.CUDA_Driver_jll]] +deps = ["Artifacts", "JLLWrappers", "LazyArtifacts", "Libdl", "Pkg"] +git-tree-sha1 = "498f45593f6ddc0adff64a9310bb6710e851781b" +uuid = "4ee394cb-3365-5eb0-8335-949819d2adfc" +version = "0.5.0+1" + +[[deps.CUDA_Runtime_jll]] +deps = ["Artifacts", "CUDA_Driver_jll", "JLLWrappers", "LazyArtifacts", "Libdl", "TOML"] +git-tree-sha1 = 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